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"results": [
{
"id": "jvasp-29499",
"created_at": "2022-09-04T14:37:53.446089Z",
"updated_at": "2022-09-04T14:37:53.446106Z",
"structure_string": "Cd2 Bi2 S4 Br2\n1.0\n4.058357 -0.000000 0.000000\n-2.029178 6.541732 -0.148550\n0.000000 -0.041374 9.562708\nCd Bi S Br\n2 2 4 2\ndirect\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.279031 0.558062 0.698607 Bi\n0.720970 0.441939 0.301394 Bi\n0.355630 0.711259 0.444774 S\n0.918481 0.836962 0.745438 S\n0.644371 0.288742 0.555227 S\n0.081519 0.163038 0.254562 S\n0.359340 0.718679 0.071206 Br\n0.640661 0.281321 0.928794 Br\n",
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{
"id": "jvasp-26412",
"created_at": "2022-09-04T14:37:44.361206Z",
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"structure_string": "Ba2 Bi2 Cl2 O4\n1.0\n0.000000 5.951502 0.000643\n5.772932 0.000000 0.000000\n0.000000 -2.975059 -6.514197\nBa Bi Cl O\n2 2 2 4\ndirect\n0.380169 0.250000 0.760328 Ba\n0.619831 0.750000 0.239673 Ba\n0.077262 0.250000 0.154533 Bi\n0.922737 0.750000 0.845468 Bi\n0.746321 0.250000 0.492630 Cl\n0.253678 0.750000 0.507370 Cl\n0.228387 0.500005 -0.000004 O\n0.771613 0.499995 0.000004 O\n0.228387 -0.000005 -0.000004 O\n0.771613 0.000005 0.000004 O\n",
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"volume_molar": 13.477625569526309,
"formula_full": "Ba2 Bi2 Cl2 O4",
"formula_reduced": "BaBiClO2",
"formula_anonymous": "ABCD2",
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"spacegroup": 63
},
{
"id": "jvasp-23959",
"created_at": "2022-09-04T14:37:44.721086Z",
"updated_at": "2022-09-04T14:37:44.721098Z",
"structure_string": "Rb4 H8 O4 F4\n1.0\n4.169622 -0.000000 0.000000\n-0.000000 7.957642 0.000000\n0.000000 0.000000 8.363844\nRb H O F\n4 8 4 4\ndirect\n0.750000 0.256215 0.046068 Rb\n0.250000 0.743785 0.953932 Rb\n0.750000 0.756215 0.453932 Rb\n0.250000 0.243785 0.546067 Rb\n0.558756 0.468387 0.764490 H\n0.058756 0.531613 0.235509 H\n0.441244 0.031613 0.264491 H\n0.941244 0.968386 0.735509 H\n0.941244 0.468387 0.764490 H\n0.058756 0.031613 0.264491 H\n0.558756 0.968386 0.735509 H\n0.441244 0.531613 0.235509 H\n0.750000 0.506484 0.701629 O\n0.250000 0.493516 0.298371 O\n0.750000 0.006484 0.798371 O\n0.250000 0.993516 0.201629 O\n0.750000 0.601983 0.140152 F\n0.750000 0.101983 0.359848 F\n0.250000 0.898017 0.640151 F\n0.250000 0.398017 0.859848 F\n",
"nsites": 20,
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"elements": [
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"H",
"O",
"F"
],
"chemical_system": "F-H-O-Rb",
"density": 2.9315176893373014,
"density_atomic": 0.07206808617304543,
"volume": 277.5153478056464,
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"formula_full": "Rb4 H8 O4 F4",
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"formula_anonymous": "ABCD2",
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"spacegroup": 62
},
{
"id": "jvasp-109101",
"created_at": "2022-09-04T14:37:50.884005Z",
"updated_at": "2022-09-04T14:37:50.884027Z",
"structure_string": "Ho2 Mn4 Si2 C2\n1.0\n5.578188 0.000934 0.000000\n-4.360960 3.478248 0.000000\n-0.000000 -0.000000 6.952551\nHo Mn Si C\n2 4 2 2\ndirect\n0.543592 0.456408 0.250000 Ho\n0.456408 0.543592 0.750000 Ho\n0.831620 0.168379 0.061560 Mn\n0.168380 0.831621 0.938440 Mn\n0.168380 0.831621 0.561559 Mn\n0.831620 0.168379 0.438440 Mn\n0.264698 0.735302 0.250000 Si\n0.735302 0.264697 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ho",
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"Si",
"C"
],
"chemical_system": "C-Ho-Mn-Si",
"density": 7.7511531310357125,
"density_atomic": 0.07411582778488701,
"volume": 134.9239467313769,
"volume_molar": 8.125309991110937,
"formula_full": "Ho2 Mn4 Si2 C2",
"formula_reduced": "HoMn2SiC",
"formula_anonymous": "ABCD2",
"energy_above_hull": 3.9479497298850577,
"spacegroup": 63
},
{
"id": "jvasp-57459",
"created_at": "2022-09-04T14:38:35.722855Z",
"updated_at": "2022-09-04T14:38:35.722886Z",
"structure_string": "Cd4 Bi4 S8 Cl4\n1.0\n4.015101 0.000000 0.000000\n0.000000 9.493691 0.000000\n0.000000 0.000000 12.703806\nCd Bi S Cl\n4 4 8 4\ndirect\n0.750000 0.496537 0.738300 Cd\n0.250000 0.503462 0.261700 Cd\n0.750000 0.996537 0.761700 Cd\n0.250000 0.003463 0.238300 Cd\n0.250000 0.300467 0.976289 Bi\n0.250000 0.800467 0.523712 Bi\n0.750000 0.199533 0.476289 Bi\n0.750000 0.699533 0.023712 Bi\n0.250000 0.748080 0.167928 S\n0.250000 0.553929 0.889103 S\n0.750000 0.446070 0.110897 S\n0.750000 0.751920 0.667928 S\n0.250000 0.248080 0.332073 S\n0.750000 0.946070 0.389103 S\n0.750000 0.251920 0.832073 S\n0.250000 0.053930 0.610897 S\n0.250000 0.427548 0.604142 Cl\n0.750000 0.572452 0.395858 Cl\n0.750000 0.072452 0.104142 Cl\n0.250000 0.927548 0.895859 Cl\n",
"nsites": 20,
"nelements": 4,
"elements": [
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],
"chemical_system": "Bi-Cd-Cl-S",
"density": 5.774300161084428,
"density_atomic": 0.041301381239047,
"volume": 484.24530608898067,
"volume_molar": 14.580966978185634,
"formula_full": "Cd4 Bi4 S8 Cl4",
"formula_reduced": "CdBiS2Cl",
"formula_anonymous": "ABCD2",
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"spacegroup": 62
},
{
"id": "jvasp-110926",
"created_at": "2022-09-04T14:38:37.612070Z",
"updated_at": "2022-09-04T14:38:37.612094Z",
"structure_string": "Ba2 Bi2 Br2 O4\n1.0\n7.336809 0.035909 0.000000\n-4.887179 5.472251 0.000000\n-0.000000 -0.000000 5.834904\nBa Bi Br O\n2 2 2 4\ndirect\n0.613134 0.386866 0.250000 Ba\n0.386866 0.613134 0.750000 Ba\n0.925501 0.074499 0.250000 Bi\n0.074499 0.925501 0.750000 Bi\n0.253280 0.746720 0.250000 Br\n0.746720 0.253280 0.750000 Br\n0.226526 0.226526 -0.000000 O\n0.773474 0.773474 -0.000000 O\n0.773474 0.773474 0.500000 O\n0.226526 0.226526 0.500000 O\n",
"nsites": 10,
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"elements": [
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"O"
],
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"density": 6.467593425089872,
"density_atomic": 0.04250097225880347,
"volume": 235.28873502249454,
"volume_molar": 14.16941881547804,
"formula_full": "Ba2 Bi2 Br2 O4",
"formula_reduced": "BaBiBrO2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.7261562750000001,
"spacegroup": 63
},
{
"id": "jvasp-111022",
"created_at": "2022-09-04T14:38:36.738384Z",
"updated_at": "2022-09-04T14:38:36.738406Z",
"structure_string": "Na1 Mn1 Cu1 Se2\n1.0\n4.116860 -0.000000 0.000000\n-2.058430 3.565306 0.000000\n-0.000000 -0.000000 7.122095\nNa Mn Cu Se\n1 1 1 2\ndirect\n0.666667 0.333334 0.986835 Na\n0.333334 0.666667 0.394050 Mn\n0.000000 0.000000 0.623072 Cu\n0.000000 0.000000 0.255535 Se\n0.333334 0.666667 0.740506 Se\n",
"nsites": 5,
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"elements": [
"Na",
"Mn",
"Cu",
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],
"chemical_system": "Cu-Mn-Na-Se",
"density": 4.755774456123773,
"density_atomic": 0.04782988465603771,
"volume": 104.53715362177513,
"volume_molar": 12.590749075201476,
"formula_full": "Na1 Mn1 Cu1 Se2",
"formula_reduced": "NaMnCuSe2",
"formula_anonymous": "ABCD2",
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"spacegroup": 156
},
{
"id": "jvasp-110549",
"created_at": "2022-09-04T14:38:38.617715Z",
"updated_at": "2022-09-04T14:38:38.617742Z",
"structure_string": "Pr1 Zn1 Ag1 P2\n1.0\n4.201200 0.000000 -0.000000\n-2.100600 3.638347 0.000000\n-0.000000 0.000000 6.823341\nPr Zn Ag P\n1 1 1 2\ndirect\n0.000000 0.000000 0.986918 Pr\n0.666667 0.333333 0.373354 Zn\n0.333333 0.666668 0.639258 Ag\n0.333333 0.666668 0.252032 P\n0.666667 0.333333 0.748439 P\n",
"nsites": 5,
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"P"
],
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"volume": 104.2976562994822,
"volume_molar": 12.56190334347165,
"formula_full": "Pr1 Zn1 Ag1 P2",
"formula_reduced": "PrZnAgP2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.095111702,
"spacegroup": 156
},
{
"id": "jvasp-110901",
"created_at": "2022-09-04T14:38:37.478582Z",
"updated_at": "2022-09-04T14:38:37.478609Z",
"structure_string": "La2 Si2 Os4 C2\n1.0\n5.962674 0.000235 0.000000\n-4.590996 3.804764 0.000000\n0.000000 0.000000 7.231671\nLa Si Os C\n2 2 4 2\ndirect\n0.550492 0.449506 0.250000 La\n0.449505 0.550492 0.750000 La\n0.271018 0.728979 0.250000 Si\n0.728979 0.271019 0.750000 Si\n0.834107 0.165890 0.059194 Os\n0.165889 0.834108 0.940806 Os\n0.165889 0.834108 0.559194 Os\n0.834107 0.165890 0.440806 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.060949745680094994,
"volume": 164.06959353836658,
"volume_molar": 9.880501867240302,
"formula_full": "La2 Si2 Os4 C2",
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"spacegroup": 63
},
{
"id": "jvasp-86813",
"created_at": "2022-09-04T14:35:59.870654Z",
"updated_at": "2022-09-04T14:35:59.870681Z",
"structure_string": "Mn2 Bi2 Se4 I2\n1.0\n4.125840 -0.000000 0.000000\n-2.062919 6.708082 -0.147643\n0.000000 -0.053639 10.048345\nMn Bi Se I\n2 2 4 2\ndirect\n0.500000 0.000000 -0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.787098 0.574196 0.192693 Bi\n0.212902 0.425803 0.807308 Bi\n0.569474 0.138947 0.755880 Se\n0.865166 0.730331 0.941207 Se\n0.430526 0.861052 0.244120 Se\n0.134834 0.269668 0.058793 Se\n0.863324 0.726647 0.569431 I\n0.136676 0.273353 0.430570 I\n",
"nsites": 10,
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],
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"density": 6.553808763505566,
"density_atomic": 0.03596215807323121,
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"formula_full": "Mn2 Bi2 Se4 I2",
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},
{
"id": "jvasp-86211",
"created_at": "2022-09-04T14:35:57.473238Z",
"updated_at": "2022-09-04T14:35:57.473255Z",
"structure_string": "Mn2 Bi2 Se4 I2\n1.0\n4.125839 -0.000000 0.000000\n-2.062919 6.708082 -0.147643\n0.000000 -0.053639 10.048345\nMn Bi Se I\n2 2 4 2\ndirect\n0.500000 0.000000 -0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.787098 0.574196 0.192693 Bi\n0.212902 0.425803 0.807308 Bi\n0.569474 0.138947 0.755880 Se\n0.865166 0.730331 0.941207 Se\n0.430526 0.861052 0.244120 Se\n0.134834 0.269668 0.058793 Se\n0.863324 0.726647 0.569431 I\n0.136676 0.273353 0.430570 I\n",
"nsites": 10,
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],
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"formula_full": "Mn2 Bi2 Se4 I2",
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{
"id": "jvasp-108006",
"created_at": "2022-09-04T14:35:49.645325Z",
"updated_at": "2022-09-04T14:35:49.645355Z",
"structure_string": "Er2 Si2 Ru4 C2\n1.0\n5.893094 -0.009790 0.000000\n-4.685951 3.573585 0.000000\n-0.000000 -0.000000 7.118552\nEr Si Ru C\n2 2 4 2\ndirect\n0.546444 0.453557 0.250000 Er\n0.453556 0.546445 0.750000 Er\n0.268337 0.731664 0.250000 Si\n0.731663 0.268337 0.750000 Si\n0.836596 0.163404 0.055583 Ru\n0.163404 0.836598 0.944417 Ru\n0.163404 0.836598 0.555583 Ru\n0.836596 0.163404 0.444417 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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],
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"volume": 149.58638196704828,
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"formula_full": "Er2 Si2 Ru4 C2",
"formula_reduced": "ErSiRu2C",
"formula_anonymous": "ABCD2",
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}
]
}